Ethyl 21,21,21-trifluoroapovincaminate
Basic information
- CAS
129959-03-1- Standard SMILES
CCOC(=O)C1=C[C@@]2(CC(F)(F)F)CCCN3CCc4c(n1c1ccccc41)[C@H]32- InChIKey
NALBTKVBJYORJH-PZJWPPBQSA-N- Molecular formula
- C22H23F3N2O2
- Average molar mass
- 404.4 g/mol
- Monoisotopic mass
- 404.17116247
Overview
structure given in first source
Names & identifiers
- Preferred name
- Ethyl 21,21,21-trifluoroapovincaminate
- IUPAC
- ethyl (15S,19R)-15-(2,2,2-trifluoroethyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
- English name
- ethyl 21,21,21-trifluoroapovincaminate
- Molecular formula
- C22H23F3N2O2
- Molecular weight
- 404.43
Names & synonyms
129959-03-121,21,21-Trifluoroapovincaminic acid ethyl ester21,21,21-TfaeeEthyl 21,21,21-trifluoroapovincaminateRefChem:138634DTXSID30926542ethyl 21,21,21-trifluoroeburnamenine-14-carboxylate
Database identifiers
- CAS
129959-03-1- PubChem CID
- 196834
- DTXSID
DTXSID30926542
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 34.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 709
Physicochemical properties
- Boiling point
- 415.925 · 415.925±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.405 · 1.405±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.079 · 7.079±0.60(predicted)
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Related reactions
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Compound notes
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